density-functionaltheory相关论文
By replacing the high irradiation active alloying elements with the low ones,reduced activation ferritic/martensitic(RAF......
Realization of Stable Ferromagnetic Order in Topological Insulator:Codoping Enhanced Magnetism in 4f
The quantum anomalous Hall effect(QAHE),originates form a combination of the spin-orbital coupling and the breaking of t......
Robust surface state of intrinsic topological insulator Bi2Te2Se thin films: A first-principles Stud
The three-dimensional (3D) topological insulators (TIs)[1,2] are recently discovered solids with strong spin-orbit coupl......
A Smart Forecasting System of Computational Cost of DFT calculations using Machine Learning and Chem
The Density-functional theory(DFT) should be the most popular approach that used in computational physics or computation......
We propose a density-functional theory describing inhomogeneous random copolymer-carbon dioxide(CO2)mixtures based on a ......
First-Principles Calculation of Energy and Stress Densities and Its Application to Metallic Grain Bo
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Density-functional calculations for large systemscan GGA functionals be competitive with hybrid func
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By solving the total energy equation, we obtain the formula of exchange-correlation functional for the first time. This ......
